3-(3-propan-2-ylsulfonylphenyl)butanoic acid

C13H18O4S — CID 83957493

IUPAC3-(3-propan-2-ylsulfonylphenyl)butanoic acid
SMILESCC(CC(=O)O)c1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H18O4S/c1-9(2)18(16,17)12-6-4-5-11(8-12)10(3)7-13(14)15/h4-6,8-10H,7H2,1-3H3,(H,14,15)
InChIKeyKGZIHJDMFPATAY-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.45
Rot. Bonds5

About 3-(3-propan-2-ylsulfonylphenyl)butanoic acid

3-(3-propan-2-ylsulfonylphenyl)butanoic acid (PubChem CID 83957493) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(3-propan-2-ylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-propan-2-ylsulfonylphenyl)butanoic acid
PubChem CID83957493
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-(3-propan-2-ylsulfonylphenyl)butanoic acid
SMILESCC(CC(=O)O)c1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H18O4S/c1-9(2)18(16,17)12-6-4-5-11(8-12)10(3)7-13(14)15/h4-6,8-10H,7H2,1-3H3,(H,14,15)
InChIKeyKGZIHJDMFPATAY-UHFFFAOYSA-N
XLogP2.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-propan-2-ylsulfonylphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)butanoic acid
CID 71683749
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853
3-[3-(3-methylphenyl)phenyl]butanoic acid
CID 82543319
4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole
CID 112717739
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
CID 69117770
CID 69117770
N-[2,3-dihydroxy-3-(3-propan-2-ylsulfonylphenyl)propyl]acetamide
CID 170830912
3-(methylamino)-3-(3-propan-2-ylsulfonylphenyl)propan-1-ol
CID 83926943
4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
CID 170484361
3-propan-2-ylsulfonylphenol
CID 23588863
methyl 2-[2-(3-propan-2-ylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
CID 83927024

Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-ylsulfonylphenyl)butanoic acid?
The IUPAC name of 3-(3-propan-2-ylsulfonylphenyl)butanoic acid (CID 83957493) is 3-(3-propan-2-ylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 3-(3-propan-2-ylsulfonylphenyl)butanoic acid?
The canonical SMILES for 3-(3-propan-2-ylsulfonylphenyl)butanoic acid is CC(CC(=O)O)c1cccc(S(=O)(=O)C(C)C)c1.
What is the InChIKey of 3-(3-propan-2-ylsulfonylphenyl)butanoic acid?
The InChIKey is KGZIHJDMFPATAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9(2)18(16,17)12-6-4-5-11(8-12)10(3)7-13(14)15/h4-6,8-10H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-propan-2-ylsulfonylphenyl)butanoic acid?
3-(3-propan-2-ylsulfonylphenyl)butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-ylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 83957493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).